(2S,3S)-3-Amino-2-hydroxy-3-p-tolyl-propionic acid
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(2S,3S)-3-Amino-2-hydroxy-3-p-tolyl-propionic acid

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Category
β−Amino acids
Catalog number
BAT-013878
CAS number
1217709-00-6
Molecular Formula
C10H13NO3
Molecular Weight
195.22
IUPAC Name
(2S,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid
Density
1.3±0.1 g/cm3
Boiling Point
411.7±45.0 °C at 760 mmHg
InChI
InChI=1S/C10H13NO3/c1-6-2-4-7(5-3-6)8(11)9(12)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9-/m0/s1
InChI Key
MXALXDNRLYPVEU-IUCAKERBSA-N
Canonical SMILES
CC1=CC=C(C=C1)C(C(C(=O)O)O)N
1. (2S,3S)-3-(4-Chloro-phen-yl)-8-methyl-tropane-2-carboxylic acid
Zheng-Ping Chen, Song-Pei Wang, Xiao-Min Li, Jie Tang, Jian-Guo Lin Acta Crystallogr Sect E Struct Rep Online. 2008 Aug 9;64(Pt 9):o1732. doi: 10.1107/S1600536808025002.
In the title compound, C(15)H(18)ClNO(2), the inter-nal torsion angles of the tropane ring are comparable to those of tropane rings in the crystal structures reported for cocaine and its derivatives. There is an intra-molecular hydrogen bond between the N atom in the tropane ring and the O atom of the carboxyl group. The crystal structure is further stabilized by many weak C-H⋯O inter-actions between the mol-ecules in the ab plane, forming a two-dimensional supra-molecular network.
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